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PUBCHEM-ZINC02003345

 MMsINC code: MMs02844853
Type: Neutral
Formula: C12H20N2O
SMILES:   OC(CNC(CC)C)c1ccc(N)cc1
InChI:   InChI=1/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3/t9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -1.49991  SlogP: 1.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642262  Sterimol/B1: 1.97079  Sterimol/B2: 2.70341  Sterimol/B3: 3.7008
  Sterimol/B4: 5.64288  Sterimol/L: 14.2663 
 
 Surface and Volume Properties
  Accessible surface: 457.701  Positive charged surface: 314.83  Negative charged surface: 142.871  Volume: 229.375
  Hydrophobic surface: 313.605  Hydrophilic surface: 144.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02844854
PUBCHEM-ZINC02003345